Glycoside
GD011148
Name:
NoneFormula:
C38H31O9N2SBrSmiles:
CC(=O)OC1C(COC(=O)c2ccccc2)OC(Nc2ncc(-c3ccc(Br)cc3)s2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1Aglycone:
COC(=O)c1ccccc1.Nc1ncc(-c2ccc(Br)cc2)s1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 6.95 | Num_rotatable_bonds: | 11 |
| MolWt: | 771.64 | Num_heavy_atoms: | 51 |
| TPSA: | 139.35 | NumAromaticRings: | 5 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD08547
Formula: C9H7N2SBr
Smiles:
Nc1ncc(-c2ccc(Br)cc2)s1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 3.15 | Num_rotatable_bonds: | 1 |
| MolWt: | 255.14 | Num_heavy_atoms: | 13 |
| TPSA: | 38.91 | NumAromaticRings: | 2 |
